Molecule

ID:31723

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c1-17-6-3-7-10(9(4-6)18-2)13-5-8(11(7)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKey
UAUGYIAYNNSEBS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c2c(c1)c(=O)c(c[nH]2)C(=O)O
Isomeric Smiles
c1(c(=O)c2c([nH]c1)c(cc(c2)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
5.3169093
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8374659
LogD (pH = 7.4)
-0.22939001
Log P
1.2218305
Molar Refractivity
64.0194
Polarizability
23.562757
Polar Surface Area
84.86
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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